4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline

C25H30ClN3 — CID 18998034

IUPAC4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline
SMILESCc1cc(N(C)C)ccc1C(Nc1ccccc1Cl)c1ccc(N(C)C)cc1C
InChIInChI=1S/C25H30ClN3/c1-17-15-19(28(3)4)11-13-21(17)25(27-24-10-8-7-9-23(24)26)22-14-12-20(29(5)6)16-18(22)2/h7-16,25,27H,1-6H3
InChIKeyHKHVWYMNGOELKD-UHFFFAOYSA-N
MW407.99 g/mol
LogP6.29
Rot. Bonds6

About 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline

4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline (PubChem CID 18998034) has the molecular formula C25H30ClN3 and a molecular weight of 407.99 g/mol. Its IUPAC name is 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline.

Molecular Properties

Compound Name4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline
PubChem CID18998034
Molecular FormulaC25H30ClN3
Molecular Weight407.99 g/mol
Exact Mass407.21
IUPAC Name4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline
SMILESCc1cc(N(C)C)ccc1C(Nc1ccccc1Cl)c1ccc(N(C)C)cc1C
InChIInChI=1S/C25H30ClN3/c1-17-15-19(28(3)4)11-13-21(17)25(27-24-10-8-7-9-23(24)26)22-14-12-20(29(5)6)16-18(22)2/h7-16,25,27H,1-6H3
InChIKeyHKHVWYMNGOELKD-UHFFFAOYSA-N
XLogP6.29
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.99
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline?
The IUPAC name of 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline (CID 18998034) is 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline.
What is the SMILES notation for 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline?
The canonical SMILES for 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline is Cc1cc(N(C)C)ccc1C(Nc1ccccc1Cl)c1ccc(N(C)C)cc1C.
What is the InChIKey of 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline?
The InChIKey is HKHVWYMNGOELKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3/c1-17-15-19(28(3)4)11-13-21(17)25(27-24-10-8-7-9-23(24)26)22-14-12-20(29(5)6)16-18(22)2/h7-16,25,27H,1-6H3.
What are the key properties of 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline?
4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline has a molecular weight of 407.99 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline is sourced from PubChem (CID 18998034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).